2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile

C9H12N2S — CID 115131313

IUPAC2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile
SMILESCc1ccsc1CCNCC#N
InChIInChI=1S/C9H12N2S/c1-8-3-7-12-9(8)2-5-11-6-4-10/h3,7,11H,2,5-6H2,1H3
InChIKeyMEGWKQJNMCUHGW-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile

2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile (PubChem CID 115131313) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile
PubChem CID115131313
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile
SMILESCc1ccsc1CCNCC#N
InChIInChI=1S/C9H12N2S/c1-8-3-7-12-9(8)2-5-11-6-4-10/h3,7,11H,2,5-6H2,1H3
InChIKeyMEGWKQJNMCUHGW-UHFFFAOYSA-N
XLogP1.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-methylthiophen-2-yl)ethylamino]ethanol
CID 115216347
2,2,2-trifluoro-N-[2-(3-methylthiophen-2-yl)ethyl]ethanamine
CID 115258076
3-[2-(3-methylthiophen-2-yl)ethylamino]propane-1-thiol
CID 115225201
1-amino-3-[2-(3-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 115121696
methyl-[2-(3-methylthiophen-2-yl)ethyl]cyanamide
CID 117043598
2-(3-methylthiophen-2-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115897921
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115245948
3-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115898789
N-[(1-methylpyrrol-2-yl)methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115897948
2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
CID 116927724
methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
CID 115142589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile (CID 115131313) is 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile is Cc1ccsc1CCNCC#N.
What is the InChIKey of 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile?
The InChIKey is MEGWKQJNMCUHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-8-3-7-12-9(8)2-5-11-6-4-10/h3,7,11H,2,5-6H2,1H3.
What are the key properties of 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile?
2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile has a molecular weight of 180.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile is sourced from PubChem (CID 115131313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).